1-(4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-imidazole

• ChemBase编号: 507912
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(n2cncc2)cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H19N5O/c28-22(17-6-8-18(9-7-17)27-13-11-23-15-27)26-12-10-20-19(14-26)21(25-24-20)16-4-2-1-3-5-16/h1-9,11,13,15H,10,12,14H2,(H,24,25)
• InChIKey: MYNDHEUGJZPGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-imidazole
• IUPAC传统名: 1-(4-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)imidazole
• 别名: 5-[4-(1H-imidazol-1-yl)benzoyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.066698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3518927
• LogD (pH = 7.4): 2.7947736
• Log P: 2.8273237
• 摩尔折射率: 119.2399 cm^3
• 极化性: 42.416073 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.33
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3